ContaminantDB: Ronidazole

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:08:13 UTC

Update Date

2016-11-09 01:15:46 UTC

Accession Number

CHEM018297

Identification

Common Name

Ronidazole

Class

Small Molecule

Description

A carbamate ester that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl and (carbamoyloxy)methyl groups, respectively. An antiprotozoal agent, it is used in veterinary medicine for the treatment of histomoniasis and swine dysentery.

Contaminant Sources

STOFF IDENT Compounds
Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl-5-nitro-1H-imidazole-2-methanol carbamate ester	ChEBI
Carbamic acid (1-methyl-5-nitro-2-imidazolyl)methyl ester	ChEBI
Ronidazol	ChEBI
Ronidazolum	ChEBI
1-Methyl-5-nitro-1H-imidazole-2-methanol carbamic acid ester	Generator
Carbamate (1-methyl-5-nitro-2-imidazolyl)methyl ester	Generator
Ridzol	MeSH
Hesse brand OF ronidazole	MeSH
Ronida	MeSH

Chemical Formula

C₆H₈N₄O₄

Average Molecular Mass

200.154 g/mol

Monoisotopic Mass

200.055 g/mol

CAS Registry Number

7681-76-7

IUPAC Name

[(1-methyl-5-nitro-1H-imidazol-2-yl)methoxy]carboximidic acid

Traditional Name

dugro

SMILES

CN1C(COC(O)=N)=NC=C1N(=O)=O

InChI Identifier

InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)

InChI Key

PQFRTXSWDXZRRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Nitroimidazoles

Alternative Parents

Substituents

1,2,5-trisubstituted-imidazole
Nitroaromatic compound
Nitroimidazole
Trisubstituted imidazole
N-substituted imidazole
Carbamic acid ester
Heteroaromatic compound
C-nitro compound
Carbonic acid derivative
Organic nitro compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic 1,3-dipolar compound
Azacycle
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.82 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-2.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-4.4	ChemAxon
pKa (Strongest Basic)	10.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.95 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.66 m³·mol⁻¹	ChemAxon
Polarizability	17.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9700000000-39da3f5604850e70d39c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0a4i-9000000000-a924de2f308631cab943	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-9300000000-0db429958354e6ece9d4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a4i-9000000000-59cb9e30d397bdc55256	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-4900000000-d651963eb8cd1ad38ab9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0900000000-032071bc0b06ea6abc08	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - -1V, Positive	splash10-052f-4900000000-1d100550adac61e4a124	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0900000000-31541274dea5abcc7241	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00di-9000000000-2f79c21928ae44678eca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0a4i-9000000000-4a5a84a03e0c6d54c966	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-9200000000-620bab0eca5b992487d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-052f-5900000000-23ae694afe5e957f675a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0900000000-745132b1ca3b147fdb24	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0900000000-b8a3301ac154a20da04f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-0aor-9000000000-5be388db4a6322516a96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3190000000-1a670a88f4688c87e4af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-2910000000-6c3951250982953f218d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9200000000-d23835763951be8a42a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3900000000-67ea3dd525c345e4e869	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-9500000000-0866975ed7264b1ceb92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-5fcaf7b98b01b9401348	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum